PUBCHEM-ZINC05131863

MMsINC code: MMs03206767

• Type: Neutral
• Formula: C₉H₁₇NO₈
• SMILES: O1C(CO)C(O)C(O)C(O)C1OCC(N)C(O)=O
• InChI: InChI=1/C9H17NO8/c10-3(8(15)16)2-17-9-7(14)6(13)5(12)4(1-11)18-9/h3-7,9,11-14H,1-2,10H2,(H,15,16)/t3-,4+,5+,6-,7-,9-/m0/s1

Potential Energy
Epot(MMFF94)=86.0857 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 267.234 g/mol
• logS: 1.21757
• SlogP: -3.7852
• Reactive groups: 0

Topological Properties

• Globularity: 0.162737
• Sterimol/B1: 3.04958
• Sterimol/B2: 3.68041
• Sterimol/B3: 3.71779
• Sterimol/B4: 6.79999
• Sterimol/L: 11.9321

Surface and Volume Properties

• Accessible surface: 468.737
• Positive charged surface: 344.79
• Negative charged surface: 123.946
• Volume: 221.625
• Hydrophobic surface: 136.732
• Hydrophilic surface: 332.005

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0